atom_modify map array 表示设置和定义某些存储原子的属性 语法:atom_modify keyword values Keyword :id / map / first id value = yes或no 用来设置是否储存每一个原子的id(序号) 默认值为 yes map value = yes或array或hash 用来设置如何在需要时具有特定ID的原子被发现(array 比 hash快) first value = ...
boundary p p p atom_style atomic atom_modify map array ### # ATOM DEFINITION lattice fcc ${latconst} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 region box block 0 1 0 1 0 1 units lattice create_box 1 box create_atoms 1 box replicate 1 1 1 ### # DEFINE INTERATOMIC P...
lammps比较标准的代码格式 #Findminimumenergyfccconfiguration #MarkTschopp,2010 #---InitializeSimulation--- clear unitsmetal dimension3 boundaryppp atom_styleatomic atom_modifymaparray #---CreateAtoms--- latticefcc4 regionboxblock010101unitslattice create_box1box latticefcc4orientx100orienty010orientz001 c...
atom_modifymaparraysort00 neighbor0.42bin timestep0.0001 #创建盒子 regionregblock0120060085unitsbox create_box1reg #设置原子属性 fixpropallproperty/atommolghostyes #势函数设置 pair_stylegran/hooke/history4e5NULL1e2NULL0.50 pair_coeff** #分组 groupparticlestype1 atom_modifyfirstparticles grouprigidtype1...
1.file=open("calc_fcc.in","w")2.file.write("clear\n")3.file.write("units metal \n")4.file.write("dimension3\n")5.file.write("boundary p p p \n")6.file.write("atom_style atomic \n")7.file.write("atom_modifymaparray \n")8.file.write("lattice fcc4\n")9.file.write("...
units metal类型为金属 dimension3 三维模拟 boundary ppp边界条件周期性 atom_style atomic原子样式为原子 neigh_modifydelay0every1每隔一步更新原子列表 latticefcc$alattice命令晶格类型为fcc晶格常数为a regionboxblock010010010unitslattice创建10*10*10的盒子 create_box1box 在box里创建1种原子 create_atoms1box在...
atom_style full atom_modify map array read_data data.500CO2 pair_style lj/charmm/coul/charmm 16.0 18.0 16.0 18.0 pair_coeff 1 1 0.0023266827 2.800 pair_coeff 1 2 0.0039798693 2.925 pair_coeff 2 2 0.0068077011 3.050 neighbor 2.5 bin neigh_modify every 100 delay 0 check no fix 1 all restra...
atom_modify map array # --- Create Atoms --- lattice fcc 3.61 region box block 0 200 0 2...
atom_style full boundary p p p #定义原子类型和参数 atom_modify map array pair_style lj/cut/coul/long 10.0 pair_coeff 2 2 0.000 0.000 pair_coeff 1 2 0.000 0.000 bond_style harmonic bond_coeff 1 462.0 0.9572 angle_style harmonic angle_coeff 1 83.8 109.47 kspace_style pppm 1.0e-4 #定义...
atom_modify map array bond_style harmonic angle_style harmonic pair_style lj/cut/coul/long/tip4p 1 2 1 1 0.1577 8.5 8.5 read_data single1.dat replicate 16 16 16 group oxy type 1 # Name atom types group hyd type 2 group water union oxy hyd ...